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ASINEX-ZINC04968238

 MMsINC code: MMs00417124
Type: Ionized
Formula: C19H28F3N6+
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CC[NH+](CC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27F3N6/c1-5-18(2,3)28-17(23-24-25-28)16(27-12-10-26(4)11-13-27)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,5,10-13H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.469 g/mol  logS: -2.96293  SlogP: 2.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174826  Sterimol/B1: 3.32881  Sterimol/B2: 3.62473  Sterimol/B3: 5.4326
  Sterimol/B4: 9.35238  Sterimol/L: 15.6269 
 
 Surface and Volume Properties
  Accessible surface: 630.986  Positive charged surface: 387.719  Negative charged surface: 209.471  Volume: 378.25
  Hydrophobic surface: 416.234  Hydrophilic surface: 214.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00417122
ASINEX-ZINC04968238